Effect of electron correlation on the electronic structure and spin-lattice coupling of high-Tc cuprates: Quantum Monte Carlo calculations

Electron correlation effects are particularly strong in high-temperature superconducting materials. Devising an accurate description of these materials has long been a challenge, with these strong correlation effects historically being considered impossible or impractical to simulate computationally. Using quantum Monte Carlo techniques, we have explicitly simulated electron correlations in several cuprate materials from first principles. These simulations accurately reproduce many important physical quantities of these materials, including the interaction-induced gap and superexchange coupling between copper spins, with no additional parameters beyond fundamental constants. We further investigate the dimensionless spin-lattice coupling parameter in the parent materials, showing that it varies dramatically, between 0.1 and 1.0, depending on the interlayer. This result indicates that the lattice and magnetic degrees of freedom are not independent in these systems, which may have ramifications for the origin of superconductivity.